2-(2,4-Bis(1,1-dimethylpropyl)phenoxy)-N-(4-(4,5-dihydro-5-oxo-4-((1-phenyl-1H-tetrazol-5-yl)thio)-3-(1-pyrrolidinyl)-1H-pyrazol-1-yl)phenyl)butanamide supplier

Name
2-(2,4-Bis(1,1-dimethylpropyl)phenoxy)-N-(4-(4,5-dihydro-5-oxo-4-((1-phenyl-1H-tetrazol-5-yl)thio)-3-(1-pyrrolidinyl)-1H-pyrazol-1-yl)phenyl)butanamide
EINECS 250-348-4
CAS No. 30818-18-9
Density 1.24g/cm³
Solubility
Melting Point
Formula C₄₀H₅₀N₈O₃S
Boiling Point °Cat760mmHg
Molecular Weight 722.955
Flash Point °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Butyranilide,2-(2,4-di-tert-pentylphenoxy)-4'-[5-oxo-4-[(1-phenyl-1H-tetrazol-5-yl)thio]-3-(1-pyrrolidinyl)-2-pyrazolin-1-yl]-(8CI);1-{4-[a-(2,4-di-tert-penylphenoxy)-butyramido]phenyl}-3-(1-pyrrolidino)-4-(1-phenyl-5-tetrazolylthio)-5-pyrazolone;
PSA 143.14000
LogP 7.26190

2-(2,4-Bis(1,1-dimethylpropyl)phenoxy)-N-(4-(4,5-dihydro-5-oxo-4-((1-phenyl-1H-tetrazol-5-yl)thio)-3-(1-pyrrolidinyl)-1H-pyrazol-1-yl)phenyl)butanamide Specification

The 2-(2,4-Bis(1,1-dimethylpropyl)phenoxy)-N-(4-(4,5-dihydro-5-oxo-4-((1-phenyl-1H-tetrazol-5-yl)thio)-3-(1-pyrrolidinyl)-1H-pyrazol-1-yl)phenyl)butanamide, with the cas registry number 30818-18-9, is also called 1-{4-[a-(2,4-di-tert-penylphenoxy)-butyramido]phenyl}-3-(1-pyrrolidino)-4-(1-phenyl-5-tetrazolylthio)-5-pyrazolone. The molecular formula of the chemical is C₄₀H₅₀N₈O₃S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 8.72; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 8.71; (4)ACD/LogD (pH 7.4): 8.71; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1304781; (8)ACD/KOC (pH 7.4): 1308552.75; (9)#H bond acceptors: 11; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 134.35 Å²; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 209.41 cm³; (15)Molar Volume: 579.7 cm³; (16)Polarizability: 83.02×10^-24cm³; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.24 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Nc1ccc(cc1)N5/N=C(/N2CCCC2)C(Sc4nnnn4c3ccccc3)C5=O)C(Oc6ccc(cc6C(C)(C)CC)C(C)(C)CC)CC
(2)InChI: InChI=1/C40H50N8O3S/c1-8-32(51-33-23-18-27(39(4,5)9-2)26-31(33)40(6,7)10-3)36(49)41-28-19-21-30(22-20-28)47-37(50)34(35(43-47)46-24-14-15-25-46)52-38-42-44-45-48(38)29-16-12-11-13-17-29/h11-13,16-23,26,32,34H,8-10,14-15,24-25H2,1-7H3,(H,41,49)
(3)InChIKey: XBRACQJIEMMORN-UHFFFAOYAP

Product Name

2-(2,4-Bis(1,1-dimethylpropyl)phenoxy)-N-(4-(4,5-dihydro-5-oxo-4-((1-phenyl-1H-tetrazol-5-yl)thio)-3-(1-pyrrolidinyl)-1H-pyrazol-1-yl)phenyl)butanamide

2-(2,4-Bis(1,1-dimethylpropyl)phenoxy)-N-(4-(4,5-dihydro-5-oxo-4-((1-phenyl-1H-tetrazol-5-yl)thio)-3-(1-pyrrolidinyl)-1H-pyrazol-1-yl)phenyl)butanamide Specification

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